Allyl octanoate

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  • Identifiers

    CAS number
    4230-97-1

    Molecular formula
    C11H20O2

    SMILES
    CCCCCCCC(=O)OCC=C

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fruity 95.18%
    Pineapple 72.33%
    Sweet 71.73%
    Waxy 66.26%
    Fatty 63.26%
    Winey 60.89%
    Green 56.85%
    Tropical 47.84%
    Apple 46.62%
    Cognac 46.34%

    Scent© AI

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    8.0 (weak base)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 87.00 to 88.00 °C. @ 5.50 mm Hg

    Flash point est.
    91.1 ˚C

    Solubility expt.

    • Insoluble in glycerol & water, slightly soluble in propylene glycol, and soluble in ethanol and fixed oils

  • Synonyms

    • Allyl octanoate
    • Allyl caprylate
    • 4230-97-1
    • 2-Propenyl octanoate
    • prop-2-enyl octanoate
    • Octanoic acid, 2-propenyl ester
    • Allyl octylate
    • 2-Propenyl octylate
    • OCTANOIC ACID, ALLYL ESTER
    • Octanoic acid, 2-propen-1-yl ester
    • prop-2-en-1-yl octanoate
    • Allyl n-octanoate
    • FEMA No. 2037
    • EINECS 224-184-9
    • AllOCOHep
    • UNII-17ZH17CKME
    • Allyl n-caprylate
    • 17ZH17CKME
    • NSC 32645
    • BRN 1768774
    • AI3-36007
    • NSC-32645
    • ALLYL OCTANOATE [FHFI]
    • DTXSID9063370
    • 3-02-00-00795 (Beilstein Handbook Reference)
    • Allylcaprylate
    • FEMA 2037
    • Allyl octanoate, >=99%
    • SCHEMBL126629
    • WLN: 7VO2U1
    • CHEMBL2229586
    • DTXCID1040089
    • CHEBI:172058
    • NSC32645
    • LMFA07010748
    • DB-003581
    • NS00011947
    • Q27251951
    • 224-184-9

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2981.83
    methanol 3088.2
    isopropanol 2274.82
    water 0.04
    ethyl acetate 3379.65
    n-propanol 2195.5
    acetone 4649.59
    n-butanol 2062.02
    acetonitrile 2275.87
    DMF 3113.67
    toluene 1121.86
    isobutanol 1664.57
    1,4-dioxane 2491.36
    methyl acetate 2164.07
    THF 4255.51
    2-butanone 3416.99
    n-pentanol 1613.74
    sec-butanol 2151.13
    n-hexane 643.08
    ethylene glycol 164.91
    NMP 2129.45
    cyclohexane 632.43
    DMSO 4048.13
    n-butyl acetate 2996.36
    n-octanol 628.53
    chloroform 3649.47
    n-propyl acetate 2232.72
    acetic acid 1535.49
    dichloromethane 4170.51
    cyclohexanone 4235.17
    propylene glycol 368.27
    isopropyl acetate 1979.33
    DMAc 2078.82
    2-ethoxyethanol 1388.42
    isopentanol 1894.35
    n-heptane 212.87
    ethyl formate 1310.16
    1,2-dichloroethane 3160.6
    n-hexanol 1688.73
    2-methoxyethanol 2129.43
    isobutyl acetate 1185.89
    tetrachloromethane 507.87
    n-pentyl acetate 1333.38
    transcutol 5402.69
    n-heptanol 542.62
    ethylbenzene 709.24
    MIBK 1507.37
    2-propoxyethanol 2016.77
    tert-butanol 2546.44
    MTBE 2958.4
    2-butoxyethanol 917.71
    propionic acid 1263.48
    o-xylene 650.91
    formic acid 250.23
    diethyl ether 3258.72
    m-xylene 752.29
    p-xylene 823.72
    chlorobenzene 1468.94
    dimethyl carbonate 427.87
    n-octane 82.3
    formamide 424.07
    cyclopentanone 3604.51
    2-pentanone 3179.97
    anisole 1089.51
    cyclopentyl methyl ether 2473.0
    gamma-butyrolactone 2966.27
    1-methoxy-2-propanol 1766.18
    pyridine 2744.7
    3-pentanone 1846.14
    furfural 2037.17
    n-dodecane 53.37
    diethylene glycol 897.34
    diisopropyl ether 830.02
    tert-amyl alcohol 2289.11
    acetylacetone 2390.46
    n-hexadecane 64.29
    acetophenone 1052.14
    methyl propionate 1799.86
    isopentyl acetate 2277.41
    trichloroethylene 4841.48
    n-nonanol 522.45
    cyclohexanol 1893.38
    benzyl alcohol 828.48
    2-ethylhexanol 1079.2
    isooctanol 471.31
    dipropyl ether 1397.94
    1,2-dichlorobenzene 1210.53
    ethyl lactate 511.48
    propylene carbonate 1543.61
    n-methylformamide 1194.89
    2-pentanol 1735.79
    n-pentane 334.77
    1-propoxy-2-propanol 1675.6
    1-methoxy-2-propyl acetate 1661.69
    2-(2-methoxypropoxy) propanol 925.21
    mesitylene 473.38
    ε-caprolactone 2789.25
    p-cymene 377.14
    epichlorohydrin 3489.97
    1,1,1-trichloroethane 2683.23
    2-aminoethanol 543.97
    morpholine-4-carbaldehyde 1822.45
    sulfolane 2969.87
    2,2,4-trimethylpentane 152.11
    2-methyltetrahydrofuran 3712.0
    n-hexyl acetate 1605.55
    isooctane 129.74
    2-(2-butoxyethoxy)ethanol 1326.76
    sec-butyl acetate 1406.94
    tert-butyl acetate 1794.21
    decalin 263.16
    glycerin 369.77
    diglyme 2295.35
    acrylic acid 792.72
    isopropyl myristate 510.59
    n-butyric acid 2544.04
    acetyl acetate 1341.6
    di(2-ethylhexyl) phthalate 412.1
    ethyl propionate 1640.78
    nitromethane 2611.41
    1,2-diethoxyethane 2426.18
    benzonitrile 1354.46
    trioctyl phosphate 299.34
    1-bromopropane 2477.08
    gamma-valerolactone 3167.74
    n-decanol 355.04
    triethyl phosphate 458.87
    4-methyl-2-pentanol 812.53
    propionitrile 1809.56
    vinylene carbonate 1236.74
    1,1,2-trichlorotrifluoroethane 1753.12
    DMS 941.75
    cumene 406.39
    2-octanol 455.46
    2-hexanone 2299.94
    octyl acetate 628.65
    limonene 693.96
    1,2-dimethoxyethane 2777.57
    ethyl orthosilicate 464.31
    tributyl phosphate 441.61
    diacetone alcohol 1478.7
    N,N-dimethylaniline 678.5
    acrylonitrile 1838.92
    aniline 1085.95
    1,3-propanediol 937.75
    bromobenzene 1726.83
    dibromomethane 3107.64
    1,1,2,2-tetrachloroethane 3799.57
    2-methyl-cyclohexyl acetate 948.49
    tetrabutyl urea 554.3
    diisobutyl methanol 533.61
    2-phenylethanol 890.95
    styrene 970.35
    dioctyl adipate 701.9
    dimethyl sulfate 643.91
    ethyl butyrate 1558.72
    methyl lactate 541.56
    butyl lactate 806.09
    diethyl carbonate 821.17
    propanediol butyl ether 854.77
    triethyl orthoformate 804.18
    p-tert-butyltoluene 361.25
    methyl 4-tert-butylbenzoate 709.25
    morpholine 3504.07
    tert-butylamine 1569.84
    n-dodecanol 263.51
    dimethoxymethane 1772.87
    ethylene carbonate 1130.72
    cyrene 657.31
    2-ethoxyethyl acetate 1413.45
    2-ethylhexyl acetate 1690.49
    1,2,4-trichlorobenzene 1328.42
    4-methylpyridine 2909.76
    dibutyl ether 1385.42
    2,6-dimethyl-4-heptanol 533.61
    DEF 2596.1
    dimethyl isosorbide 1401.64
    tetrachloroethylene 2210.58
    eugenol 718.09
    triacetin 1062.01
    span 80 869.19
    1,4-butanediol 403.97
    1,1-dichloroethane 3317.42
    2-methyl-1-pentanol 1480.85
    methyl formate 786.18
    2-methyl-1-butanol 1695.02
    n-decane 106.83
    butyronitrile 2443.51
    3,7-dimethyl-1-octanol 723.28
    1-chlorooctane 535.61
    1-chlorotetradecane 169.34
    n-nonane 114.78
    undecane 72.14
    tert-butylcyclohexane 240.25
    cyclooctane 167.67
    cyclopentanol 1613.32
    tetrahydropyran 4321.64
    tert-amyl methyl ether 1890.28
    2,5,8-trioxanonane 1450.63
    1-hexene 2142.86
    2-isopropoxyethanol 1152.2
    2,2,2-trifluoroethanol 272.05
    methyl butyrate 2408.93

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction